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NCID-ZINC01757201

 MMsINC code: MMs02365308
Type: Neutral
Formula: C6H14O4
SMILES:   OC(C(O)C(O)C)C(O)C
InChI:   InChI=1/C6H14O4/c1-3(7)5(9)6(10)4(2)8/h3-10H,1-2H3/t3-,4-,5-,6-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.2376 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 150.174 g/mol  logS: 0.5652  SlogP: -1.5302  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159572  Sterimol/B1: 2.90437  Sterimol/B2: 3.22882  Sterimol/B3: 3.29145
  Sterimol/B4: 3.46207  Sterimol/L: 10.964 
 
 Surface and Volume Properties
  Accessible surface: 334.535  Positive charged surface: 229.758  Negative charged surface: 104.777  Volume: 147
  Hydrophobic surface: 147.634  Hydrophilic surface: 186.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.